< Back to small molecule database

BDBM50572742

E3L060971
Internal ID: BDB060971
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060971/BDB060971.sdf
Basic Properties
Compound ID
E3L060971
Internal ID
BDB060971
Molecular formula
C20H17FO2
Molecular weight
308.352000
Exact mass
308.121258
XLogP
4.9365
TPSA
37.3000
HBA / HBD
1 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 4000.00000000 nM
2 activity record(s) imported
InChIKey
KDMKSEDLZSIPGI-MFOYZWKCSA-N
SMILES
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(C)c1
Aliases
BDBM50572742 (preferred) 2-[(3Z)-6-fluoro-2-methyl-3-[(3-methylphenyl)methylidene]inden-1-yl]acetic acid (source_name) BDBM50572742 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50572742 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572742 Open - 10.1016/j.ejmech.2021.113542 PMID: 34118723
PubChem CID164620311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060971/BDB060971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060971/BDB060971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060971/BDB060971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060971/BDB060971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060971/BDB060971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572742 EC50 12020 nM Low DOI: 10.1016/j.ejmech.2021.113542
PMID: 34118723 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572742 Kd 4000 nM Low DOI: 10.1016/j.ejmech.2021.113542
PMID: 34118723 		1